Information card for entry 4106666

Structure parameters

• Formula: C68 H90 Cr2 O9
• Calculated formula: C68 H90 Cr2 O9
• Title of publication: Autocatalytic O2 Cleavage by an OCO3-Trianionic Pincer CrIII Complex: Isolation and Characterization of the Autocatalytic Intermediate [CrIV]2(μ-O) Dimer
• Authors of publication: Matthew E. O'Reilly; Trevor J. Del Castillo; Joseph M. Falkowski; Vasanth Ramachandran; Mekhala Pati; Marie C. Correia; Khalil A. Abboud; Naresh S. Dalal; David E. Richardson; Adam S. Veige
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 13661 - 13673
• a: 24.7961 ± 0.0016 Å
• b: 11.9905 ± 0.0008 Å
• c: 21.8533 ± 0.0014 Å
• α: 90°
• β: 104.655 ± 0.001°
• γ: 90°
• Cell volume: 6286 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0849
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No